13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione

C138H174N48O11 — CID 161313611

IUPAC13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione
SMILESC=C1CC2C(=O)NCC3(CCCC3)N2c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc21.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC3(C)C)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC34CCCC4)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC34CCCCC4)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3CC(C)(C)NC(=O)C3CC4=O)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCNC(=O)C3CC4=O)nc2)CC1
InChIInChI=1S/C25H32N8O2.C25H32N8O.C24H30N8O2.2C22H28N8O2.C20H24N8O2/c1-31-9-11-32(12-10-31)17-5-6-21(26-14-17)29-24-27-15-18-20(34)13-19-23(35)28-16-25(7-3-2-4-8-25)33(19)22(18)30-24;1-17-13-20-23(34)28-16-25(7-3-4-8-25)33(20)22-19(17)15-27-24(30-22)29-21-6-5-18(14-26-21)32-11-9-31(2)10-12-32;1-30-8-10-31(11-9-30)16-4-5-20(25-13-16)28-23-26-14-17-19(33)12-18-22(34)27-15-24(6-2-3-7-24)32(18)21(17)29-23;1-22(2)13-30-16(20(32)27-22)10-17(31)15-12-24-21(26-19(15)30)25-18-5-4-14(11-23-18)29-8-6-28(3)7-9-29;1-22(2)13-25-20(32)16-10-17(31)15-12-24-21(27-19(15)30(16)22)26-18-5-4-14(11-23-18)29-8-6-28(3)7-9-29;1-26-6-8-27(9-7-26)13-2-3-17(22-11-13)24-20-23-12-14-16(29)10-15-19(30)21-4-5-28(15)18(14)25-20/h5-6,14-15,19H,2-4,7-13,16H2,1H3,(H,28,35)(H,26,27,29,30);5-6,14-15,20H,1,3-4,7-13,16H2,2H3,(H,28,34)(H,26,27,29,30);4-5,13-14,18H,2-3,6-12,15H2,1H3,(H,27,34)(H,25,26,28,29);4-5,11-12,16H,6-10,13H2,1-3H3,(H,27,32)(H,23,24,25,26);4-5,11-12,16H,6-10,13H2,1-3H3,(H,25,32)(H,23,24,26,27);2-3,11-12,15H,4-10H2,1H3,(H,21,30)(H,22,23,24,25)
InChIKeyVJFDWYXEUXUEOM-UHFFFAOYSA-N
MW2681.23 g/mol
LogP8.27
Rot. Bonds18

About 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione

13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione (PubChem CID 161313611) has the molecular formula C138H174N48O11 and a molecular weight of 2681.23 g/mol. Its IUPAC name is 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione.

Molecular Properties

Compound Name13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione
PubChem CID161313611
Molecular FormulaC138H174N48O11
Molecular Weight2681.23 g/mol
Exact Mass2679.45
IUPAC Name13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione
SMILESC=C1CC2C(=O)NCC3(CCCC3)N2c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc21.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC3(C)C)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC34CCCC4)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC34CCCCC4)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3CC(C)(C)NC(=O)C3CC4=O)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCNC(=O)C3CC4=O)nc2)CC1
InChIInChI=1S/C25H32N8O2.C25H32N8O.C24H30N8O2.2C22H28N8O2.C20H24N8O2/c1-31-9-11-32(12-10-31)17-5-6-21(26-14-17)29-24-27-15-18-20(34)13-19-23(35)28-16-25(7-3-2-4-8-25)33(19)22(18)30-24;1-17-13-20-23(34)28-16-25(7-3-4-8-25)33(20)22-19(17)15-27-24(30-22)29-21-6-5-18(14-26-21)32-11-9-31(2)10-12-32;1-30-8-10-31(11-9-30)16-4-5-20(25-13-16)28-23-26-14-17-19(33)12-18-22(34)27-15-24(6-2-3-7-24)32(18)21(17)29-23;1-22(2)13-30-16(20(32)27-22)10-17(31)15-12-24-21(26-19(15)30)25-18-5-4-14(11-23-18)29-8-6-28(3)7-9-29;1-22(2)13-25-20(32)16-10-17(31)15-12-24-21(27-19(15)30(16)22)26-18-5-4-14(11-23-18)29-8-6-28(3)7-9-29;1-26-6-8-27(9-7-26)13-2-3-17(22-11-13)24-20-23-12-14-16(29)10-15-19(30)21-4-5-28(15)18(14)25-20/h5-6,14-15,19H,2-4,7-13,16H2,1H3,(H,28,35)(H,26,27,29,30);5-6,14-15,20H,1,3-4,7-13,16H2,2H3,(H,28,34)(H,26,27,29,30);4-5,13-14,18H,2-3,6-12,15H2,1H3,(H,27,34)(H,25,26,28,29);4-5,11-12,16H,6-10,13H2,1-3H3,(H,27,32)(H,23,24,25,26);4-5,11-12,16H,6-10,13H2,1-3H3,(H,25,32)(H,23,24,26,27);2-3,11-12,15H,4-10H2,1H3,(H,21,30)(H,22,23,24,25)
InChIKeyVJFDWYXEUXUEOM-UHFFFAOYSA-N
XLogP8.27
TPSA622.47 Ų
H-Bond Donors12
H-Bond Acceptors53
Rotatable Bonds18
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002681.23
LogP ≤ 58.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1053

Analyze 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione with MolForge

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Related Compounds

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one
CID 123476117
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one
CID 118462048
4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
CID 86267632
4-[[5-(4-piperidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
CID 118459702
4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
CID 118459722
10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine
CID 166686087
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one
CID 155818189
4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
CID 86270452
10-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-11-one
CID 138616238
10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-4-amine
CID 166686126
4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
CID 123698174
4-[(2S)-2-methyl-5-methylidenepiperazin-1-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 159095598

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione?
The IUPAC name of 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione (CID 161313611) is 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione.
What is the SMILES notation for 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione?
The canonical SMILES for 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione is C=C1CC2C(=O)NCC3(CCCC3)N2c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc21.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC3(C)C)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC34CCCC4)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3C(CC4=O)C(=O)NCC34CCCCC4)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3CC(C)(C)NC(=O)C3CC4=O)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCNC(=O)C3CC4=O)nc2)CC1.
What is the InChIKey of 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione?
The InChIKey is VJFDWYXEUXUEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2.C25H32N8O.C24H30N8O2.2C22H28N8O2.C20H24N8O2/c1-31-9-11-32(12-10-31)17-5-6-21(26-14-17)29-24-27-15-18-20(34)13-19-23(35)28-16-25(7-3-2-4-8-25)33(19)22(18)30-24;1-17-13-20-23(34)28-16-25(7-3-4-8-25)33(20)22-19(17)15-27-24(30-22)29-21-6-5-18(14-26-21)32-11-9-31(2)10-12-32;1-30-8-10-31(11-9-30)16-4-5-20(25-13-16)28-23-26-14-17-19(33)12-18-22(34)27-15-24(6-2-3-7-24)32(18)21(17)29-23;1-22(2)13-30-16(20(32)27-22)10-17(31)15-12-24-21(26-19(15)30)25-18-5-4-14(11-23-18)29-8-6-28(3)7-9-29;1-22(2)13-25-20(32)16-10-17(31)15-12-24-21(27-19(15)30(16)22)26-18-5-4-14(11-23-18)29-8-6-28(3)7-9-29;1-26-6-8-27(9-7-26)13-2-3-17(22-11-13)24-20-23-12-14-16(29)10-15-19(30)21-4-5-28(15)18(14)25-20/h5-6,14-15,19H,2-4,7-13,16H2,1H3,(H,28,35)(H,26,27,29,30);5-6,14-15,20H,1,3-4,7-13,16H2,2H3,(H,28,34)(H,26,27,29,30);4-5,13-14,18H,2-3,6-12,15H2,1H3,(H,27,34)(H,25,26,28,29);4-5,11-12,16H,6-10,13H2,1-3H3,(H,27,32)(H,23,24,25,26);4-5,11-12,16H,6-10,13H2,1-3H3,(H,25,32)(H,23,24,26,27);2-3,11-12,15H,4-10H2,1H3,(H,21,30)(H,22,23,24,25).
What are the key properties of 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione?
13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione has a molecular weight of 2681.23 g/mol, XLogP of 8.27, 18 rotatable bonds, 12 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione is sourced from PubChem (CID 161313611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).